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In the field of antiviral peptide (AVP) design, one of the most prominent limiting factors is the time and material cost required to perform the initial screening of novel AVPs. In particular, traditional target identification as well as traditional preclinical screening of novel drug candidates can be a very lengthy and expensive process. In recent decades, target identification and initial screening of AVPs has been increasingly carried out using machine learning (ML). The use of ML to initially screen potential interactions reduces the financial cost and lengthy time scale of preclinical AVP development, allowing for candidate peptides to be identified and screened faster, at a lower cost to both manufacturer and consumer. Additionally, the use of ML in generating and screening AVP candidates allows a more diverse chemical space to be explored than high-throughput screening methodologies allow. In silico generation and validation of AVP candidates also limits researcher contact with high BSL-rated viruses, thereby increasing the safety and accessibility of AVP design. This review seeks to provide a broad overview of the current uses of ML in early-stage AVP design, and to shed some light on the future direction of the field.
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Predicting solid state material platforms for quantum technologies
Abstract Semiconductor materials provide a compelling platform for quantum technologies (QT). However, identifying promising material hosts among the plethora of candidates is a major challenge. Therefore, we have developed a framework for the automated discovery of semiconductor platforms for QT using material informatics and machine learning methods. Different approaches were implemented to label data for training the supervised machine learning (ML) algorithms logistic regression, decision trees, random forests and gradient boosting. We find that an empirical approach relying exclusively on findings from the literature yields a clear separation between predicted suitable and unsuitable candidates. In contrast to expectations from the literature focusing on band gap and ionic character as important properties for QT compatibility, the ML methods highlight features related to symmetry and crystal structure, including bond length, orientation and radial distribution, as influential when predicting a material as suitable for QT.
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- Award ID(s):
- 2013047
- PAR ID:
- 10382944
- Date Published:
- Journal Name:
- npj Computational Materials
- Volume:
- 8
- Issue:
- 1
- ISSN:
- 2057-3960
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript
- Journal Article:
- https://doi.org/10.1038/s41524-022-00888-3
